ChemFOnt: Showing chemical card for OR-1896 (CFc000041291)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:14 UTC

Chemfont ID

CFc000041291

Molecule Identification

Common Name

OR-1896

Definition

531

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(R)-N-(4-(4-Methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl)acetamide	HMDB
N-(4-(4-Methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)phenyl)acetamide	HMDB

Chemical Formula

C₁₃H₁₅N₃O₂

Average Molecular Weight

245.2771

Monoisotopic Molecular Weight

245.116426739

IUPAC Name

N-{4-[(4R)-4-methyl-6-oxo-1,4,5,6-tetrahydropyridazin-3-yl]phenyl}acetamide

Traditional Name

N-{4-[(4R)-4-methyl-6-oxo-4,5-dihydro-1H-pyridazin-3-yl]phenyl}acetamide

CAS Registry Number

Not Available

SMILES

C[C@@H]1CC(=O)NN=C1C1=CC=C(NC(C)=O)C=C1

InChI Identifier

InChI=1S/C13H15N3O2/c1-8-7-12(18)15-16-13(8)10-3-5-11(6-4-10)14-9(2)17/h3-6,8H,7H2,1-2H3,(H,14,17)(H,15,18)/t8-/m1/s1

InChI Key

GDZXNMWZXLDEKG-MRVPVSSYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Acetanilides

Alternative Parents

Substituents

Acetanilide
N-acetylarylamine
N-arylamide
Pyridazinone
Pyridazine
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0060861)

Organ

Kidney (HMDB: HMDB0060861)
Liver (HMDB: HMDB0060861)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060861)

Cellular substructure

Cytoplasm (HMDB: HMDB0060861)

Source

Endogenous

Endogenous (HMDB: HMDB0060861)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.16 g/L	ALOGPS
logP	1.86	ALOGPS
logP	0.78	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.78	ChemAxon
pKa (Strongest Basic)	1.51	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.56 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.07 m³·mol⁻¹	ChemAxon
Polarizability	26.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0060861

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9816296

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for OR-1896 (CFc000041291)

MOL for CFc000041291 (OR-1896)

3D MOL for CFc000041291 (OR-1896)

3D SDF for CFc000041291 (OR-1896)

3D-SDF for CFc000041291 (OR-1896)

PDB for CFc000041291 (OR-1896)

3D PDB for CFc000041291 (OR-1896)

SMILES for CFc000041291 (OR-1896)

INCHI for CFc000041291 (OR-1896)

Structure for CFc000041291 (OR-1896)

3D Structure for CFc000041291 (OR-1896)